ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate

C26H23F2N3O3 — CID 135364770

IUPACethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccco1)Nc1ncc(-c2c(F)cccc2F)nc1Cc1ccccc1
InChIInChI=1S/C26H23F2N3O3/c1-2-33-26(32)22(15-18-10-7-13-34-18)31-25-21(14-17-8-4-3-5-9-17)30-23(16-29-25)24-19(27)11-6-12-20(24)28/h3-13,16,22H,2,14-15H2,1H3,(H,29,31)
InChIKeyGDBMVRVPFMGGJD-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.19
Rot. Bonds9

About ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate

ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate (PubChem CID 135364770) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
PubChem CID135364770
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Nameethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccco1)Nc1ncc(-c2c(F)cccc2F)nc1Cc1ccccc1
InChIInChI=1S/C26H23F2N3O3/c1-2-33-26(32)22(15-18-10-7-13-34-18)31-25-21(14-17-8-4-3-5-9-17)30-23(16-29-25)24-19(27)11-6-12-20(24)28/h3-13,16,22H,2,14-15H2,1H3,(H,29,31)
InChIKeyGDBMVRVPFMGGJD-UHFFFAOYSA-N
XLogP5.19
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(2-fluorophenyl)propanoate
CID 135364839
ethyl 2-[[3-benzyl-5-(2-fluorophenyl)pyrazin-2-yl]amino]-3-(5-ethylfuran-2-yl)propanoate
CID 135364617
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-fluorophenyl)propanoate
CID 135364802
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
ethyl 2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-(4,5-dimethylfuran-2-yl)propanoate
CID 135364928
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
CID 135364945
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-(3-methylphenyl)propanoic acid
CID 135364460
2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(furan-2-yl)propanoic acid
CID 135368651
2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-[5-(trifluoromethyl)furan-2-yl]propanoic acid
CID 135364642
ethyl 2-(3-benzyl-5-phenylpyrazin-2-yl)imino-3-(furan-2-yl)propanoate
CID 156783037
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate?
The IUPAC name of ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate (CID 135364770) is ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate?
The canonical SMILES for ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate is CCOC(=O)C(Cc1ccco1)Nc1ncc(-c2c(F)cccc2F)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate?
The InChIKey is GDBMVRVPFMGGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-2-33-26(32)22(15-18-10-7-13-34-18)31-25-21(14-17-8-4-3-5-9-17)30-23(16-29-25)24-19(27)11-6-12-20(24)28/h3-13,16,22H,2,14-15H2,1H3,(H,29,31).
What are the key properties of ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate?
ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate has a molecular weight of 463.48 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-(furan-2-yl)propanoate is sourced from PubChem (CID 135364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).